1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone

C9H15F2NO — CID 58805275

IUPAC1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@H]1N(C)CC(F)(F)C1(C)C
InChIInChI=1S/C9H15F2NO/c1-6(13)7-8(2,3)9(10,11)5-12(7)4/h7H,5H2,1-4H3/t7-/m1/s1
InChIKeyGLTAQQYFDPJVOF-SSDOTTSWSA-N
MW191.22 g/mol
LogP1.55
Rot. Bonds1

About 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone

1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone (PubChem CID 58805275) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone
PubChem CID58805275
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@H]1N(C)CC(F)(F)C1(C)C
InChIInChI=1S/C9H15F2NO/c1-6(13)7-8(2,3)9(10,11)5-12(7)4/h7H,5H2,1-4H3/t7-/m1/s1
InChIKeyGLTAQQYFDPJVOF-SSDOTTSWSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone (CID 58805275) is 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone is CC(=O)[C@H]1N(C)CC(F)(F)C1(C)C.
What is the InChIKey of 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone?
The InChIKey is GLTAQQYFDPJVOF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-6(13)7-8(2,3)9(10,11)5-12(7)4/h7H,5H2,1-4H3/t7-/m1/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone?
1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone has a molecular weight of 191.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-1,3,3-trimethylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).